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IFLAB-ZINC04101426

 MMsINC code: MMs02016026
Type: Neutral
Formula: C19H23N5O2
SMILES:   O=C1N(C=Nc2n(ncc12)C(C)(C)C)CC(=O)NCCc1ccccc1
InChI:   InChI=1/C19H23N5O2/c1-19(2,3)24-17-15(11-22-24)18(26)23(13-21-17)12-16(25)20-10-9-14-7-5-4-6-8-14/h4-8,11,13H,9-10,12H2,1-3H3,(H,20,25)

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Potential Energy
Epot(MMFF94)=64.7131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.426 g/mol  logS: -3.60662  SlogP: 2.42407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599156  Sterimol/B1: 2.18846  Sterimol/B2: 3.80589  Sterimol/B3: 4.25867
  Sterimol/B4: 6.65676  Sterimol/L: 19.4698 
 
 Surface and Volume Properties
  Accessible surface: 647.901  Positive charged surface: 434.498  Negative charged surface: 213.404  Volume: 347.25
  Hydrophobic surface: 480.098  Hydrophilic surface: 167.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.